Calculations of alternative oxidation pathways of toluene and its ortho-substituted nitro derivatives by permanganate anion have been performed. The competition between methyl group and ring oxidation has been addressed. Acceptable results have been obtained using IEFPCM/B3LYP/6-31+G(d,p) calculations with zero-point (ZPC) and thermal corrections, as validated by comparison with the experimenta...

Despite their common use in clinical settings, caregivers' recollections of the hassles they face in caregiving have not been examined in previous research. Ninety-seven spousal caregivers of persons with dementia were assessed for 6 consecutive months concerning caregiving hassles and numerous other issues. A multi-pass rank order assessment identified the most stressful event in caregiving ov...

Stoichiometrically exact, candidate pathways, i.e., mechanisms, for deriving the rate law of the catalytic synthesis of ammonia have been determined through the synthesis of networks of known elementary reactions constituting such pathways. This has been undertaken to reassess the validity of available mechanisms and to explore the possible existence of additional ones for the catalytic synthes...